CDS email message - CDS/01/08/13/a

Sent 01 Aug 2013

Crystal Radial Distribution Calculator


CRAD: Crystal RADial distribution calculation


We remind STFC domain users that a CRAD generator is now in place in
CrystalWorks. It is available via the "Coordinates and Generators"
sub-menu.

CRAD is an interactive option which reads crystal data. The crystal
asymmetric unit is expanded by applying space group symmetry and
lattice translations. Distances involving a selected central atom are
calculated and sorted for display.

At present it gives very similar output to that produced by the old
command line CRAD program which ran on the CDS server for logged on
users over any years.

Changing the output options would be relatively easy to meet the
current needs of EXAFS and other users. We welcome any feedback on
changing and improving the output format. 


See links to related newsfile:
http://cds.dl.ac.uk/cgi-bin/news/disp?cworks

   
Also see related message about the powder diffraction generator:
http://cds.dl.ac.uk/cgi-bin/news/dispm?2013-04-16-b_cworks

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